Ligand profile

QIC

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_2498 — Quinate/shikimate dehydrogenase, NAD(P)-dependent

Via homolog PDB 6bmq UniProt Q9SQT8 Formula C₇H₁₂O₆
Mol. weight 192.17 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
QIC
PDB
6bmq
UniProt (similar protein)
Q9SQT8
Target protein
VK055_2498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 192.17 Da
LogP (Crippen) -2.32
H-bond donors 5
H-bond acceptors 5
TPSA 118.22 Ų
Rotatable bonds 1
Aromatic rings 0 / 1
Heavy atoms 13
Fraction sp³ C 0.86
Formula C₇H₁₂O₆

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 118.2
  • −1 ≤ LogP ≤ 5 -2.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 192.2
  • LogP ≤ 5 -2.32
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 118.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O
InChI 
InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1
InChIKey 
AAWZDTNXLSGCEK-LNVDRNJUSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF08501' 'PF18317

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2498.

PDB 4

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)